摘要
从固体与分子经验电子理论出发分析了Sm2Fe17N3的价电子结构;在满足键距差ΔD(nα)<0.005 nm基础上筛选得出了45种成键原子对的等同键数Iα、理论键距■和实验键距D(nα);确定了Sm2Fe17N3晶体中9种不同晶位上原子的量子态:Fe(c1):A17;Fe(c2):A16;Fe(c3):A15;Fe(f):C3;Fe(h):C5;Fe(d):A8;Sm(c):7;Sm(a):7;N(e):3;计算了Sm2Fe17N3晶体的磁矩即51.8706μB以及居里温度即TC=748.55 K并研究了价电子结构与Sm2Fe17N3化合物的磁矩和居里温度的关系。结果表明:建立的价电子结构可靠性较高,通过价电子结构计算得到的Sm2Fe17N3化合物居里温度与其理论值相符合;Sm2Fe17N3中6种Fe原子的量子态可以作为衡量晶体磁矩及居里温度的重要依据,为了得到更高磁性能的永磁材料,可以考虑增加Fe原子量子态数量由甲种杂化朝丙种杂化转化;而Sm2Fe17N3晶体中包含的丙种杂化的Fe原子数及一个结构式中包含总磁电子数等,从微观对Sm2Fe17N3具有较高居里温度的特性进行了揭示。
The valence electron structure of Sm2Fe17N3 was analyzed based on the empirical electron theory of solids and molecules. On the basis of satisfying the bond-length difference ΔD(nα)<0.005 nm, the equivalent bond number Iα, theoretical bond-length ■ and experimental bond-length D(nα) of 45 kinds of bonding atom pairs were obtained. The quantum states of nine atoms in Sm2Fe17N3 crystal were determined: Fe(c1): A17;Fe(c2): A16;Fe(c3): A15;Fe(f): C3;Fe(h): C5;Fe(d): A8;Sm(c): 7;Sm(a): 7;N(e): 3. The magnetic moment 51.8706μB and Curie temperature(TC=748.55 K) of Sm2Fe17N3 crystal were calculated and the relationship between valence electron structure and magnetic moment and Curie temperature of Sm2Fe17N3 compound was studied. The results showed that the valence electron structure of Sm2Fe17N3 compound was reliable and the Curie temperature calculated by the valence electron structure was in good agreement with its theoretical value. The quantum states of six kinds of Fe atoms in Sm2Fe17N3 could be used as an important criterion to measure the magnetic moment and Curie temperature of the crystal. In order to obtain permanent magnets with higher magnetic properties, it was necessary to increase the number of the quantum states of Fe atoms from A hybridization to C hybridization. However, Sm2Fe17N3 had higher Curie temperature because of the number of Fe atoms in Sm2Fe17N3 and the total number of magneto-electrons in Sm2Fe17N3. The experimental results showed that Sm2Fe17N3 had higher Curie temperature than Sm2Fe17N3 and Sm2Fe17N3, and Sm2Fe17N3 had higher Curie temperature than Sm2Fe17N3.
作者
宋春燕
程世伟
王书桓
赵定国
胡利光
Song Chunyan;Cheng Shiwei;Wang Shuhuan;Zhao Dingguo;Hu Liguang(College of Metallurgy and Energy,North China University of Science and Technology,Tangshan 063210,China;Tangshan Key Laboratory of Special Metallurgy and Material Preparation,North China University of Science and Technology,Tangshan 063210,China)
出处
《稀有金属》
EI
CAS
CSCD
北大核心
2019年第12期1309-1315,共7页
Chinese Journal of Rare Metals
基金
国家自然科学基金项目(51574104)
唐山市特种冶金及材料制备基础创新团队项目(171302021)资助
关键词
Sm2Fe17N3
价电子结构
磁矩
居里温度
Sm2Fe17N3
valence electronic structure
magnetic moment
Curie temperature
